8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

C46H32N2S4 — CID 58339965

IUPAC8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCc1ccc(-c2cc3sc4c5cc6c(cc5n(-c5ccc(C)cc5)c4c3s2)c2sc3cc(-c4ccc(C)cc4)sc3c2n6-c2ccc(C)cc2)cc1
InChIInChI=1S/C46H32N2S4/c1-25-5-13-29(14-6-25)37-23-39-45(49-37)41-43(51-39)33-21-36-34(22-35(33)47(41)31-17-9-27(3)10-18-31)44-42(48(36)32-19-11-28(4)12-20-32)46-40(52-44)24-38(50-46)30-15-7-26(2)8-16-30/h5-24H,1-4H3
InChIKeyBGGWIFZHFRHHBB-UHFFFAOYSA-N
MW741.04 g/mol
LogP15.00
Rot. Bonds4

About 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (PubChem CID 58339965) has the molecular formula C46H32N2S4 and a molecular weight of 741.04 g/mol. Its IUPAC name is 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.

Molecular Properties

Compound Name8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
PubChem CID58339965
Molecular FormulaC46H32N2S4
Molecular Weight741.04 g/mol
Exact Mass740.14
IUPAC Name8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCc1ccc(-c2cc3sc4c5cc6c(cc5n(-c5ccc(C)cc5)c4c3s2)c2sc3cc(-c4ccc(C)cc4)sc3c2n6-c2ccc(C)cc2)cc1
InChIInChI=1S/C46H32N2S4/c1-25-5-13-29(14-6-25)37-23-39-45(49-37)41-43(51-39)33-21-36-34(22-35(33)47(41)31-17-9-27(3)10-18-31)44-42(48(36)32-19-11-28(4)12-20-32)46-40(52-44)24-38(50-46)30-15-7-26(2)8-16-30/h5-24H,1-4H3
InChIKeyBGGWIFZHFRHHBB-UHFFFAOYSA-N
XLogP15.00
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.04
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The IUPAC name of 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (CID 58339965) is 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.
What is the SMILES notation for 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The canonical SMILES for 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is Cc1ccc(-c2cc3sc4c5cc6c(cc5n(-c5ccc(C)cc5)c4c3s2)c2sc3cc(-c4ccc(C)cc4)sc3c2n6-c2ccc(C)cc2)cc1.
What is the InChIKey of 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The InChIKey is BGGWIFZHFRHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S4/c1-25-5-13-29(14-6-25)37-23-39-45(49-37)41-43(51-39)33-21-36-34(22-35(33)47(41)31-17-9-27(3)10-18-31)44-42(48(36)32-19-11-28(4)12-20-32)46-40(52-44)24-38(50-46)30-15-7-26(2)8-16-30/h5-24H,1-4H3.
What are the key properties of 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene has a molecular weight of 741.04 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12,20,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is sourced from PubChem (CID 58339965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).